(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide

C21H32N2O3 — CID 126446437

IUPAC(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCCC1)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C21H32N2O3/c24-17-21(26)12-7-14-23(15-13-21)19(25)22-16-20(10-5-2-6-11-20)18-8-3-1-4-9-18/h1,3-4,8-9,24,26H,2,5-7,10-17H2,(H,22,25)/t21-/m0/s1
InChIKeyHDXJEGVMWKNPEJ-NRFANRHFSA-N
MW360.50 g/mol
LogP2.81
Rot. Bonds4

About (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide

(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide (PubChem CID 126446437) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide
PubChem CID126446437
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCCCC1)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C21H32N2O3/c24-17-21(26)12-7-14-23(15-13-21)19(25)22-16-20(10-5-2-6-11-20)18-8-3-1-4-9-18/h1,3-4,8-9,24,26H,2,5-7,10-17H2,(H,22,25)/t21-/m0/s1
InChIKeyHDXJEGVMWKNPEJ-NRFANRHFSA-N
XLogP2.81
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-phenylcyclopentyl)methyl]-1,4-thiazepane-4-carboxamide
CID 78886565
3-(hydroxymethyl)-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboxamide
CID 110895517
N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
CID 131895324
N-[(1-phenylcyclohexyl)methyl]-1-pyrrolidin-1-ylethenamine
CID 142271265
N-[[1-(4-methylphenyl)cyclopropyl]methyl]piperidine-1-carboxamide
CID 113213961
4-(1-hydroxyethyl)-N-[(1-phenylcyclopropyl)methyl]piperidine-1-carboxamide
CID 111438064
N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87003007
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216
(4aS,7aR)-6,6-dioxo-N-[(1-phenylcyclopentyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-thieno[3,4-b]pyrazine-4-carboxamide
CID 119072208
N-[(1-phenylcyclopentyl)methyl]-2-piperidin-1-ylacetamide chloride
CID 53347611
ethyl N-[1-[(1-phenylcyclopentyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 78886586
4-(3-cyano-2-pyridinyl)-N-[(1-phenylcyclobutyl)methyl]-1,4-diazepane-1-carboxamide
CID 86837353

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide?
The IUPAC name of (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide (CID 126446437) is (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide.
What is the SMILES notation for (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide?
The canonical SMILES for (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide is O=C(NCC1(c2ccccc2)CCCCC1)N1CCC[C@@](O)(CO)CC1.
What is the InChIKey of (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide?
The InChIKey is HDXJEGVMWKNPEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32N2O3/c24-17-21(26)12-7-14-23(15-13-21)19(25)22-16-20(10-5-2-6-11-20)18-8-3-1-4-9-18/h1,3-4,8-9,24,26H,2,5-7,10-17H2,(H,22,25)/t21-/m0/s1.
What are the key properties of (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide?
(4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide has a molecular weight of 360.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-4-(hydroxymethyl)-N-[(1-phenylcyclohexyl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 126446437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).